A new theoretical approach to the hydrogen-bonded fluids based on the conformational solution concept

Article Abstract:

The distribution functions of the associated species formed due to hydrogen bonding in a pure associating fluid are derived using a new generalized chemical theory of association. The results showed the correlation between the experimental data collected at low and high pressures and that the molar volumes of liquid and vapor phases at pressures near the critical point could be distinguished using the modified Van der Waals equation of state.

Chemistry, Physical and theoretical, Physical chemistry, Equations of state

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Hydrogen bonding of progesterone: a combined theoretical, spectroscopic, thermodynamic, and crystallographic database

Article Abstract:

An attempt is made, which intend to give the steroid chemist a set of structural and thermodynamic data on progesterone hydrogen bonded in various media, in vacuo, in ternary and binary solutions, and in the solid state. The study enables the identification of the three main characteristics of the hydrogen-bonding contribution to the molecular recognition of progesterone by its human receptor.

Progesterone

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Influence of glycosidic linkage neighbors on disaccharide conformation in vacuum

Article Abstract:

The application of replica exchange molecular dynamics (repMD) to understand the thermodynamics of free energy conformational change of disaccharides in vacuum is described. The repMD generated surfaces could be used to study the role the epimerization of carbon atoms adjacent to the glycosidic linkage in the existence of stable intermonosaccharide hydrogen bonds.

Sugars, Hydrogen bonds, Disaccharides

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